TY  - RPRT
TI  - Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations
AU  - Cangi, Attila [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)] (ORCID:000000019162262X)
AU  - Fiedler, Lenz [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)]
AU  - Brzoza, Bartosz [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)]
AU  - Shah, Karan [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)]
AU  - Callow, Timothy J. [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)]
AU  - Kotik, Daniel [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany); Center for Advanced Systems Understanding, Görlitz (Germany)]
AU  - Schmerler, Steve [Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany)]
AU  - Barry, Matthew Campbell [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)] (ORCID:0000000319321456)
AU  - Goff, James Michael [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)]
AU  - Rohskopf, Andrew Dale [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)]
AU  - Vogel, Dayton Jonathan [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)]
AU  - Modine, Normand A. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)]
AU  - Thompson, Aidan P. [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)] (ORCID:0000000203249114)
AU  - Rajamanickam, Sivasankaran [Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)] (ORCID:000000025854409X)
PY  - 2025
DO  - 10.1016/j.cpc.2025.109654
UR  - https://www.osti.gov/biblio/2583701
ID  - 2583701
ER  -